3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
-2.2231 1.9373 -0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3404 -3.0185 0.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6098 -2.5661 2.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9985 -2.7344 -2.5460 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4178 -3.4771 -0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6435 6.7083 -0.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6652 -0.5096 0.6429 N 0 0 1 0 0 0 0 0 0 0 0 0
2.3635 -1.8493 0.5855 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3198 1.5924 0.4075 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0496 -0.0764 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9073 -1.0451 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4012 0.0768 -0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3768 -0.6650 1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7162 -1.2247 -1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2480 -0.6302 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2069 -1.4773 -1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0536 -1.8016 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5079 0.2229 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4438 -0.6102 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9896 -1.9902 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9177 -0.1408 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0700 2.1266 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0632 1.2021 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4168 3.3673 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0933 -1.0112 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8472 3.2666 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2453 4.6389 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4975 -1.4678 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8059 -1.3826 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6312 4.3391 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4902 5.7539 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9227 -2.2106 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6141 -2.2959 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9781 5.6843 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3266 -2.6673 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1924 -3.7567 2.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 -2.3081 -3.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 0.9156 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4818 -1.1106 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8779 -2.0662 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2256 0.7879 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5581 0.5587 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8240 -1.3885 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4466 0.3084 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2534 -1.1488 -2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 -2.1015 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1414 0.3284 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2915 -0.6447 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2909 -2.3276 -2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6436 -0.6205 -2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0474 -2.0841 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6715 -2.6910 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0510 -2.5826 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1216 2.2037 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3192 4.6877 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9053 -1.1479 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4975 -1.0309 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7031 4.2755 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0341 6.7370 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5448 -3.6925 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8395 -3.9087 3.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1586 -3.6596 3.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 -4.6225 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6635 -2.7498 -4.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1889 -2.6855 -3.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2547 -1.2210 -3.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 26 1 0 0 0 0
2 20 2 0 0 0 0
3 32 1 0 0 0 0
3 36 1 0 0 0 0
4 33 1 0 0 0 0
4 37 1 0 0 0 0
5 35 1 0 0 0 0
5 60 1 0 0 0 0
6 34 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
8 20 1 0 0 0 0
8 53 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
9 54 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 30 2 0 0 0 0
27 31 2 0 0 0 0
27 55 1 0 0 0 0
28 33 1 0 0 0 0
28 56 1 0 0 0 0
29 32 2 0 0 0 0
29 57 1 0 0 0 0
30 34 1 0 0 0 0
30 58 1 0 0 0 0
31 34 1 0 0 0 0
31 59 1 0 0 0 0
32 35 1 0 0 0 0
33 35 2 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
14-cyclooctyl-10-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
4.2 InChl
InChI=1S/C28H29N3O6/c1-35-20-12-15(13-21(36-2)25(20)33)22-23-27(29-24-18-11-10-17(32)14-19(18)37-26(22)24)31(30-28(23)34)16-8-6-4-3-5-7-9-16/h10-14,16,29,33H,3-9H2,1-2H3,(H,30,34)
4.3 InChlKey
MLAGUQUVDFNNKH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2=C3C(=C4C=CC(=O)C=C4O3)NC5=C2C(=O)NN5C6CCCCCCC6
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
